Structure of PDB 2qc6 Chain A Binding Site BS01

Receptor Information
>2qc6 Chain A (length=327) Species: 4577 (Zea mays) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKARVYADVNVLRPKEYWDYEALTVQWGEQDDYEVVRKVGRGKYSEVFEG
INVNNNEKCIIKILKPVKKKKIKREIKILQNLCGGPNIVKLLDIVRDQHS
KTPSLIFEYVNNTDFKVLYPTLTDYDIRYYIYELLKALDYCHSQGIMHRD
VKPHNVMIDHELRKLRLIDWGLAEFYHPGKEYNVRVASRYFKGPELLVDL
QDYDYSLDMWSLGCMFAGMIFRKEPFFYGHDNHDQLVKIAKVLGTDGLNV
YLNKYRIELDPQLEALVGRHSRKPWLKFMNADNQHLVSPEAIDFLDKLLR
YDHQERLTALEAMTHPYFQQVRAAENS
Ligand information
Ligand IDG12
InChIInChI=1S/C10H6Br2O3/c1-4-5-2-3-6(13)8(12)9(5)15-10(14)7(4)11/h2-3,13H,1H3
InChIKeyMSOLROYRAHCJNK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=C(C(=O)Oc2c1ccc(c2Br)O)Br
CACTVS 3.341CC1=C(Br)C(=O)Oc2c(Br)c(O)ccc12
ACDLabs 10.04Brc2c(O)ccc1c2OC(=O)C(Br)=C1C
FormulaC10 H6 Br2 O3
Name3,8-DIBROMO-7-HYDROXY-4-METHYL-2H-CHROMEN-2-ONE;
3,8-DIBROMO-7-HYDROXY-4-METHYLCHROMEN-2-ONE
ChEMBLCHEMBL273101
DrugBankDB07802
ZINCZINC000000264281
PDB chain2qc6 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qc6 Coumarin as attractive casein kinase 2 (CK2) inhibitor scaffold: an integrate approach to elucidate the putative binding motif and explain structure-activity relationships.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		V53 I66 K68 F113 V116 M163 I174 D175
Binding residue
(residue number reindexed from 1)		V47 I60 K62 F107 V110 M157 I168 D169
Annotation score1
Binding affinityMOAD: ic50=0.1uM
PDBbind-CN: -logKd/Ki=7.00,IC50=0.1uM
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 N161 D175 S194
Catalytic site (residue number reindexed from 1) D150 K152 N155 D169 S188
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
GO:0044024 histone H2AS1 kinase activity
GO:0106310 protein serine kinase activity
Biological Process
GO:0006338 chromatin remodeling
GO:0006468 protein phosphorylation
GO:0016310 phosphorylation
GO:0051726 regulation of cell cycle
Cellular Component
GO:0005634 nucleus
GO:0005829 cytosol
GO:0005956 protein kinase CK2 complex
GO:0043231 intracellular membrane-bounded organelle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2qc6, PDBe:2qc6, PDBj:2qc6
PDBsum2qc6
PubMed18251491
UniProtP28523|CSK2A_MAIZE Casein kinase II subunit alpha (Gene Name=ACK2)

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